Dicloromezotiaz_CONF4_water

Title:	Dicloromezotiaz_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352940
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12Cl3N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Dicloromezotiaz_CONF4_water
Cl	4.650416	-0.655911	3.279727
Cl	6.125660	0.719293	-1.695325
Cl	-5.014884	1.650554	2.750387
S	-2.718718	0.258882	1.497147
O	0.769209	-2.251472	0.373581
O	1.156179	2.103451	-1.301022
N	-0.968643	-1.234801	-0.670958
N	-0.723486	0.845300	-1.695983
N	-5.099219	-0.677810	1.507481
C	-1.429621	-0.308278	-1.558052
C	1.157520	-0.114289	-0.515089
C	-1.913770	-2.059256	0.093911
C	-2.584690	-0.499131	-2.344187
C	0.376861	-1.259266	-0.233493
C	0.629124	1.013178	-1.133878
C	-1.195673	1.886394	-2.423640
C	2.564088	-0.071198	-0.072121
C	-3.057825	0.583621	-3.056356
C	-3.005459	-1.250967	0.706764
C	-2.387416	1.803290	-3.068459
C	-3.240769	-1.831591	-2.553262
C	3.570628	0.254944	-0.980664
C	2.909069	-0.346266	1.250436
C	-4.317572	-1.571350	0.829935
C	4.237538	-0.302263	1.635518
C	4.887381	0.303420	-0.558296
C	5.250455	0.022772	0.748564
C	-4.389893	0.318109	1.895278
H	-1.328168	-2.540289	0.874181
H	-2.341344	-2.867549	-0.494064
H	-0.563632	2.757677	-2.462786
H	-3.949937	0.459434	-3.656174
H	-2.756943	2.648382	-3.628730
H	-2.512906	-2.637503	-2.626018
H	-3.785924	-1.804219	-3.494897
H	-3.963587	-2.084648	-1.779116
H	3.326498	0.456491	-2.014934
H	2.144740	-0.577423	1.978774
H	-4.762908	-2.472961	0.434987
H	6.284054	0.056422	1.063365

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.731750
Cl2	C26	1.731797
Cl3	C28	1.702127
S4	C28	1.718965
S4	C19	1.728169
O5	C14	1.227578
O6	C15	1.222464
N7	C14	1.415046
N7	C12	1.469019
N7	C10	1.363041
N8	C16	1.355110
N8	C15	1.474347
N8	C10	1.359556
N9	C28	1.282725
N9	C24	1.366914
C10	C13	1.410183
C11	C17	1.475300
C11	C14	1.414106
C11	C15	1.390426
C12	C19	1.490203
C12	H29	1.087724
C12	H30	1.087139
C13	C18	1.379635
C13	C21	1.499867
C16	H31	1.077099
C16	C20	1.357553
C17	C23	1.394214
C17	C22	1.394612
C18	H32	1.082159
C18	C20	1.391829
C19	C24	1.356266
C20	H33	1.079182
C21	H34	1.088381
C21	H35	1.088402
C21	H36	1.088947
C22	C26	1.383685
C22	H37	1.081635
C23	C25	1.383855
C23	H38	1.080791
C24	H39	1.080375
C25	C27	1.385040
C26	C27	1.385088
C27	H40	1.080999

Solvation input


CPCM Dielectric	-0.05787161Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2824.89246418	Eh
Nuclear Repulsion	3175.68673955	Eh
Electronic Energy	-6000.57920373	Eh
One Electron Energy	-10198.56518975	Eh
Two Electron Energy	4197.98598602	Eh
Potential Energy	-5642.83115015	Eh
Kinetic Energy	2817.93868597	Eh
Virial Ratio	2.00246768
Dispersion correction	-0.024241263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.23690	16.40825	-4.82865
y	-10.42049	10.09596	-0.32452
z	-21.07171	17.73475	-3.33695
μ [Debye]			14.94189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89246418	Eh
Final Single Point Energy	-2824.91670544
CPCM Dielectric	-0.05787161	Eh
Nuclear Repulsion	3175.68673955	Eh
Dispersion correction	-0.024241263	Eh

Report data

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